ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate

C21H28O2S — CID 71098287

IUPACethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)SC
InChIInChI=1S/C21H28O2S/c1-4-23-19(22)18(24-3)10-6-9-11-20(2)14-16-21(17-15-20)12-7-5-8-13-21/h7-9,11-18H,4-6,10H2,1-3H3/b11-9-
InChIKeyMLNUEZPCRYCYRJ-LUAWRHEFSA-N
MW344.52 g/mol
LogP5.25
Rot. Bonds7

About ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate

ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate (PubChem CID 71098287) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate
PubChem CID71098287
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Nameethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)SC
InChIInChI=1S/C21H28O2S/c1-4-23-19(22)18(24-3)10-6-9-11-20(2)14-16-21(17-15-20)12-7-5-8-13-21/h7-9,11-18H,4-6,10H2,1-3H3/b11-9-
InChIKeyMLNUEZPCRYCYRJ-LUAWRHEFSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate?
The IUPAC name of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate (CID 71098287) is ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate.
What is the SMILES notation for ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate?
The canonical SMILES for ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate is CCOC(=O)C(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)SC.
What is the InChIKey of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate?
The InChIKey is MLNUEZPCRYCYRJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C21H28O2S/c1-4-23-19(22)18(24-3)10-6-9-11-20(2)14-16-21(17-15-20)12-7-5-8-13-21/h7-9,11-18H,4-6,10H2,1-3H3/b11-9-.
What are the key properties of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate?
ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate has a molecular weight of 344.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-methylsulfanylhex-5-enoate is sourced from PubChem (CID 71098287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).